PC-Compound ::= { id { id cid 6829459 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, element { br, cl, o, o, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 27, 27, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33 }, aid2 { 34, 26, 13, 23, 9, 13, 21, 15, 18, 8, 11, 23, 45, 10, 16, 11, 17, 13, 14, 15, 20, 19, 23, 24, 25, 35, 26, 36, 19, 27, 37, 22, 38, 39, 40, 41, 28, 29, 28, 42, 26, 43, 30, 31, 44, 46, 47, 48, 32, 49, 33, 50, 34, 51, 34, 52 }, order { single, single, double, double, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { planar { left 7, ltop -1, lbottom 8, right 11, rtop 10, rbottom 13, parity any, type planar } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 73507, 10, -4 }, { -77893, 10, -4 }, { -16676, 10, -4 }, { -2129, 10, -4 }, { -39553, 10, -4 }, { 37968, 10, -4 }, { -23069, 10, -4 }, { -10624, 10, -4 }, { -50054, 10, -4 }, { -45575, 10, -4 }, { -31527, 10, -4 }, { 16763, 10, -4 }, { -27836, 10, -4 }, { 12792, 10, -4 }, { 29724, 10, -4 }, { -63212, 10, -4 }, { -53751, 10, -4 }, { 33525, 10, -4 }, { 21029, 10, -4 }, { 8422, 10, -4 }, { -41115, 10, -4 }, { 12853, 10, -4 }, { -636, 10, -4 }, { 33898, 10, -4 }, { -71738, 10, -4 }, { -67053, 10, -4 }, { 42945, 10, -4 }, { 25608, 10, -4 }, { 397, 10, -3 }, { 51926, 10, -4 }, { 43108, 10, -4 }, { 61027, 10, -4 }, { 52211, 10, -4 }, { 61169, 10, -4 }, { -66961, 10, -4 }, { -49974, 10, -4 }, { 17875, 10, -4 }, { -1583, 10, -4 }, { -31611, 10, -4 }, { -44267, 10, -4 }, { -48612, 10, -4 }, { 43847, 10, -4 }, { -82128, 10, -4 }, { 29277, 10, -4 }, { -853, 10, -3 }, { 6744, 10, -4 }, { 4631, 10, -4 }, { -6454, 10, -4 }, { 51951, 10, -4 }, { 36194, 10, -4 }, { 67942, 10, -4 }, { 52192, 10, -4 } }, y { { 47021, 10, -4 }, { 9836, 10, -4 }, { 3986, 10, -4 }, { -8915, 10, -4 }, { 10204, 10, -4 }, { -10938, 10, -4 }, { -677, 10, -4 }, { -2733, 10, -4 }, { 10748, 10, -4 }, { 672, 10, -3 }, { 3475, 10, -4 }, { -20901, 10, -4 }, { 5836, 10, -4 }, { -8736, 10, -4 }, { -21582, 10, -4 }, { 1455, 10, -3 }, { 6275, 10, -4 }, { 651, 10, -4 }, { 2283, 10, -4 }, { -3221, 10, -3 }, { 13784, 10, -4 }, { -44203, 10, -4 }, { -6889, 10, -4 }, { -33702, 10, -4 }, { 14194, 10, -4 }, { 101, 10, -2 }, { 11578, 10, -4 }, { -44947, 10, -4 }, { -56176, 10, -4 }, { 13576, 10, -4 }, { 20189, 10, -4 }, { 24134, 10, -4 }, { 30748, 10, -4 }, { 32721, 10, -4 }, { 17724, 10, -4 }, { 31, 10, -2 }, { 11774, 10, -4 }, { -31819, 10, -4 }, { 12554, 10, -4 }, { 24233, 10, -4 }, { 7282, 10, -4 }, { -34543, 10, -4 }, { 17154, 10, -4 }, { -54213, 10, -4 }, { -1324, 10, -4 }, { -63176, 10, -4 }, { -61388, 10, -4 }, { -53303, 10, -4 }, { 6971, 10, -4 }, { 18788, 10, -4 }, { 25531, 10, -4 }, { 37345, 10, -4 } }, z { { -218, 10, -4 }, { 25462, 10, -4 }, { -17556, 10, -4 }, { 25644, 10, -4 }, { -1916, 10, -3 }, { -3473, 10, -4 }, { 9983, 10, -4 }, { 5012, 10, -4 }, { -9785, 10, -4 }, { 2794, 10, -4 }, { 125, 10, -3 }, { 2166, 10, -4 }, { -13207, 10, -4 }, { 7529, 10, -4 }, { -3359, 10, -4 }, { -11666, 10, -4 }, { 13888, 10, -4 }, { 1908, 10, -4 }, { 7534, 10, -4 }, { 2114, 10, -4 }, { -33048, 10, -4 }, { -3386, 10, -4 }, { 1362, 10, -3 }, { -8793, 10, -4 }, { -571, 10, -4 }, { 12073, 10, -4 }, { 1408, 10, -4 }, { -8846, 10, -4 }, { -3439, 10, -4 }, { 11913, 10, -4 }, { -9585, 10, -4 }, { 11429, 10, -4 }, { -1007, 10, -3 }, { 437, 10, -4 }, { -21331, 10, -4 }, { 23543, 10, -4 }, { 11747, 10, -4 }, { 6365, 10, -4 }, { -38317, 10, -4 }, { -33768, 10, -4 }, { -37649, 10, -4 }, { -13128, 10, -4 }, { -1858, 10, -4 }, { -13179, 10, -4 }, { -475, 10, -3 }, { -11394, 10, -4 }, { 6163, 10, -4 }, { -5192, 10, -4 }, { 20554, 10, -4 }, { -17863, 10, -4 }, { 19697, 10, -4 }, { -18709, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0068359300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1196164, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55953, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 17385442154484682505", "10169797 241 18115024078732381882", "10369192 42 18335705000180108589", "105312 117 18195809790025229316", "10673678 19 18411141337594232488", "10721379 63 18058177128938073110", "11135609 127 18339633456510443597", "11377469 6 17340971079401549851", "11621639 307 18059860536521938456", "11720765 8 17831286208444918330", "1200032 147 17632587058139552444", "12730499 353 18335708191214280459", "13540713 4 18265354939669786834", "13911987 19 18270122438940216560", "14294032 229 18120945159485774570", "14415360 78 18127410266256362624", "15131766 46 18271795835883078789", "15183329 4 14907908167226801009", "15324884 4 17898887679466287850", "15439362 3 18412827997949499406", "15448158 71 17824260626065944236", "15685185 35 18127135388349600464", "19309040 13 18131351937957656158", "19315958 150 18410303485135214827", "19319366 153 18272643528739451838", "1979834 28 18187090541809113924", "21307412 95 12823303416066455501", "21772528 278 18271806877657577445", "23522609 53 17560534898042531673", "3178227 256 18337671898197910802", "34797466 226 18261672568053830277", "397830 11 18187375337517795507", "4112364 45 18041548209647673256", "42767 28 15195013799060706292", "44317340 157 18267026055477670729", "4516262 110 18342173376032406509", "45270241 37 18341895126886572949", "46194498 28 18190181191595651383", "504843 32 18265327503312905898", "5109719 28 18040726878588581249", "5219985 13 18261956362017449348", "6057620 51 18272928354518445753", "6327066 14 18337672048595398080", "6677587 24 17539919054314688070" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 67585, 10, -2 }, { 1969, 10, -2 }, { 602, 10, -2 }, { 201, 10, -2 }, { 1513, 10, -2 }, { 822, 10, -2 }, { -47, 10, -2 }, { -2896, 10, -2 }, { 337, 10, -2 }, { -1288, 10, -2 }, { -151, 10, -2 }, { 382, 10, -2 }, { -97, 10, -2 }, { 91, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1492834, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3734, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 4, 6, 3, 5, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "44", "1 -0.11", "10 0.09", "11 0.36", "13 0.63", "14 0.09", "15 0.31", "16 -0.15", "17 -0.15", "18 0.31", "19 -0.15", "2 -0.18", "20 -0.15", "21 0.3", "22 -0.14", "23 0.54", "24 -0.15", "25 -0.15", "26 0.18", "28 -0.15", "29 0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 0.11", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.37", "49 0.15", "5 -0.48", "50 0.15", "51 0.15", "52 0.15", "6 -0.62", "7 -0.51", "8 -0.37", "9 0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 42, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 5 9 10 11 13 rings", "6 12 15 20 22 24 28 rings", "6 27 30 31 32 33 34 rings", "6 6 12 14 15 18 19 rings", "6 9 10 16 17 25 26 rings" } } }, count { heavy-atom 34, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 4 } }